REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2z8h_1_A DATA FIRST_RESID -1 DATA SEQUENCE PHMSVSESAV FAYESSVHST NVLLSLNDQR KKDVLCDVTV LVEGQRFRAH DATA SEQUENCE RSVLAACSSY FHSRIVGQTD AELTVTLPEE VTVKGFEPLI QFAYTAKLIL DATA SEQUENCE SKDNVDEVcR CVEFLSVHNI EEScFQFLKF KFLDSTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.302 177.300 0.004 0.000 1.155 -1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 -1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 0 H N -2.179 116.895 119.070 0.007 0.000 3.048 0 H HA 0.922 5.480 4.556 0.003 0.000 0.296 0 H C 0.071 175.408 175.328 0.014 0.000 1.508 0 H CA 0.308 56.361 56.048 0.009 0.000 1.250 0 H CB 0.763 30.532 29.762 0.011 0.000 1.896 0 H HN 0.750 nan 8.280 nan 0.000 0.604 1 M N 1.169 120.781 119.600 0.020 0.000 2.654 1 M HA 0.578 5.060 4.480 0.003 0.000 0.310 1 M C 0.006 176.332 176.300 0.044 0.000 1.211 1 M CA -0.698 54.620 55.300 0.031 0.000 0.947 1 M CB 2.158 34.778 32.600 0.034 0.000 1.647 1 M HN 0.878 nan 8.290 nan 0.000 0.481 2 S N 0.161 115.891 115.700 0.050 0.000 2.685 2 S HA 0.938 5.410 4.470 0.003 0.000 0.282 2 S C -1.193 173.443 174.600 0.058 0.000 1.159 2 S CA -0.760 57.471 58.200 0.052 0.000 0.833 2 S CB 1.980 65.197 63.200 0.029 0.000 1.151 2 S HN 0.520 nan 8.310 nan 0.000 0.485 3 V N 0.497 120.433 119.914 0.037 0.000 3.178 3 V HA 0.528 4.650 4.120 0.003 0.000 0.302 3 V C -0.271 175.797 176.094 -0.042 0.000 1.262 3 V CA -1.064 61.236 62.300 -0.001 0.000 1.030 3 V CB 2.046 33.851 31.823 -0.030 0.000 1.074 3 V HN 1.068 nan 8.190 nan 0.000 0.438 4 S N 1.201 116.866 115.700 -0.059 0.000 2.593 4 S HA -0.028 4.444 4.470 0.003 0.000 0.300 4 S C 1.199 175.751 174.600 -0.079 0.000 1.267 4 S CA 0.093 58.257 58.200 -0.060 0.000 1.065 4 S CB 0.254 63.416 63.200 -0.063 0.000 0.807 4 S HN 0.858 nan 8.310 nan 0.000 0.499 5 E N 2.154 122.321 120.200 -0.054 0.000 2.147 5 E HA -0.227 4.125 4.350 0.003 0.000 0.199 5 E C 2.042 178.601 176.600 -0.068 0.000 1.005 5 E CA 1.695 58.065 56.400 -0.052 0.000 0.810 5 E CB -0.107 29.573 29.700 -0.032 0.000 0.736 5 E HN 0.837 nan 8.360 nan 0.000 0.460 6 S N 0.050 115.709 115.700 -0.069 0.000 2.527 6 S HA 0.222 4.694 4.470 0.003 0.000 0.222 6 S C 0.898 175.435 174.600 -0.105 0.000 0.985 6 S CA 0.060 58.218 58.200 -0.071 0.000 0.921 6 S CB 0.205 63.374 63.200 -0.052 0.000 0.772 6 S HN 0.261 nan 8.310 nan 0.000 0.529 7 A N 1.446 124.176 122.820 -0.151 0.000 2.547 7 A HA 0.490 4.812 4.320 0.003 0.000 0.233 7 A C -0.018 177.395 177.584 -0.285 0.000 1.067 7 A CA -0.092 51.811 52.037 -0.224 0.000 0.763 7 A CB 0.108 18.922 19.000 -0.309 0.000 1.007 7 A HN 0.479 nan 8.150 nan 0.000 0.506 8 V N 2.660 122.421 119.914 -0.255 0.000 2.444 8 V HA 0.411 4.533 4.120 0.003 0.000 0.294 8 V C -0.870 175.138 176.094 -0.142 0.000 1.022 8 V CA -0.356 61.834 62.300 -0.184 0.000 0.850 8 V CB 1.052 32.835 31.823 -0.066 0.000 0.992 8 V HN 0.674 nan 8.190 nan 0.000 0.426 9 F N 2.950 122.909 119.950 0.015 0.000 2.385 9 F HA 0.792 5.321 4.527 0.003 0.000 0.336 9 F C 0.622 176.442 175.800 0.035 0.000 1.100 9 F CA -0.541 57.473 58.000 0.023 0.000 1.116 9 F CB 1.586 40.598 39.000 0.020 0.000 1.166 9 F HN 0.571 nan 8.300 nan 0.000 0.511 10 A N 2.759 125.745 122.820 0.277 0.000 2.475 10 A HA 0.700 5.022 4.320 0.003 0.000 0.301 10 A C -2.327 175.380 177.584 0.205 0.000 1.059 10 A CA -0.602 51.541 52.037 0.177 0.000 0.710 10 A CB 1.331 20.396 19.000 0.108 0.000 1.288 10 A HN 0.638 nan 8.150 nan 0.000 0.408 11 Y N 0.995 121.307 120.300 0.019 0.000 2.331 11 Y HA 0.553 5.105 4.550 0.003 0.000 0.326 11 Y C -0.885 175.005 175.900 -0.017 0.000 1.020 11 Y CA -0.782 57.314 58.100 -0.008 0.000 1.136 11 Y CB 1.561 40.003 38.460 -0.030 0.000 1.157 11 Y HN 0.718 nan 8.280 nan 0.000 0.444 12 E N 3.617 123.509 120.200 -0.514 0.000 2.145 12 E HA 0.380 4.732 4.350 0.003 0.000 0.270 12 E C -1.026 175.141 176.600 -0.721 0.000 0.906 12 E CA -0.900 55.187 56.400 -0.521 0.000 0.761 12 E CB 1.841 31.414 29.700 -0.212 0.000 1.116 12 E HN 0.483 nan 8.360 nan 0.000 0.408 13 S N 1.380 116.666 115.700 -0.690 0.000 2.475 13 S HA 0.115 4.587 4.470 0.003 0.000 0.281 13 S C 1.026 175.543 174.600 -0.139 0.000 1.198 13 S CA -0.449 57.514 58.200 -0.395 0.000 1.063 13 S CB 0.776 63.832 63.200 -0.241 0.000 0.972 13 S HN 0.578 nan 8.310 nan 0.000 0.486 14 S N 3.571 119.235 115.700 -0.060 0.000 2.501 14 S HA -0.036 4.435 4.470 0.003 0.000 0.220 14 S C 1.510 176.116 174.600 0.011 0.000 0.997 14 S CA 0.677 58.865 58.200 -0.020 0.000 0.919 14 S CB -0.381 62.815 63.200 -0.007 0.000 0.778 14 S HN 0.947 nan 8.310 nan 0.000 0.523 15 V N -1.301 118.633 119.914 0.033 0.000 3.471 15 V HA 0.258 4.380 4.120 0.003 0.000 0.258 15 V C 2.201 178.330 176.094 0.058 0.000 1.192 15 V CA 1.085 63.410 62.300 0.042 0.000 1.116 15 V CB -1.198 30.654 31.823 0.049 0.000 0.792 15 V HN 0.501 nan 8.190 nan 0.000 0.459 16 H N 3.164 122.222 119.070 -0.021 0.000 2.289 16 H HA -0.197 4.361 4.556 0.003 0.000 0.296 16 H C 2.468 177.782 175.328 -0.023 0.000 1.091 16 H CA 2.829 58.866 56.048 -0.017 0.000 1.274 16 H CB -0.309 29.434 29.762 -0.031 0.000 1.364 16 H HN 0.660 nan 8.280 nan 0.000 0.490 17 S N -1.744 113.933 115.700 -0.038 0.000 2.399 17 S HA -0.160 4.311 4.470 0.003 0.000 0.231 17 S C 2.166 176.688 174.600 -0.131 0.000 1.022 17 S CA 1.525 59.657 58.200 -0.112 0.000 0.983 17 S CB -0.620 62.568 63.200 -0.021 0.000 0.803 17 S HN 0.493 nan 8.310 nan 0.000 0.480 18 T N 2.502 117.005 114.554 -0.084 0.000 2.896 18 T HA 0.061 4.413 4.350 0.003 0.000 0.263 18 T C 1.783 176.433 174.700 -0.083 0.000 1.050 18 T CA 1.079 63.138 62.100 -0.069 0.000 1.140 18 T CB -0.427 68.421 68.868 -0.033 0.000 0.877 18 T HN 0.441 nan 8.240 nan 0.000 0.457 19 N N 1.151 119.792 118.700 -0.098 0.000 2.120 19 N HA -0.059 4.682 4.740 0.003 0.000 0.188 19 N C 1.982 177.411 175.510 -0.135 0.000 1.024 19 N CA 0.761 53.755 53.050 -0.093 0.000 0.852 19 N CB -0.744 37.699 38.487 -0.073 0.000 1.003 19 N HN 0.174 nan 8.380 nan 0.000 0.424 20 V N 1.593 121.360 119.914 -0.245 0.000 2.287 20 V HA -0.198 3.924 4.120 0.003 0.000 0.248 20 V C 2.424 178.435 176.094 -0.137 0.000 1.053 20 V CA 1.163 63.327 62.300 -0.227 0.000 1.027 20 V CB -0.531 31.095 31.823 -0.328 0.000 0.646 20 V HN 0.182 nan 8.190 nan 0.000 0.447 21 L N -0.746 120.400 121.223 -0.128 0.000 2.042 21 L HA -0.154 4.187 4.340 0.003 0.000 0.210 21 L C 2.084 178.945 176.870 -0.015 0.000 1.076 21 L CA 1.914 56.700 54.840 -0.090 0.000 0.749 21 L CB -0.469 41.524 42.059 -0.112 0.000 0.893 21 L HN 0.194 nan 8.230 nan 0.000 0.432 22 L N -1.418 119.789 121.223 -0.026 0.000 2.217 22 L HA -0.052 4.290 4.340 0.003 0.000 0.211 22 L C 2.495 179.371 176.870 0.010 0.000 1.107 22 L CA 1.269 56.111 54.840 0.004 0.000 0.783 22 L CB -0.970 41.083 42.059 -0.009 0.000 0.919 22 L HN 0.169 nan 8.230 nan 0.000 0.442 23 S N -0.798 114.895 115.700 -0.011 0.000 2.387 23 S HA -0.011 4.461 4.470 0.003 0.000 0.226 23 S C 1.919 176.533 174.600 0.024 0.000 1.026 23 S CA 0.766 58.965 58.200 -0.003 0.000 0.972 23 S CB -0.134 63.053 63.200 -0.023 0.000 0.814 23 S HN 0.329 nan 8.310 nan 0.000 0.477 24 L N 1.511 122.749 121.223 0.027 0.000 2.093 24 L HA -0.086 4.256 4.340 0.003 0.000 0.208 24 L C 2.345 179.337 176.870 0.202 0.000 1.085 24 L CA 1.050 55.937 54.840 0.078 0.000 0.755 24 L CB -0.609 41.444 42.059 -0.011 0.000 0.904 24 L HN 0.303 nan 8.230 nan 0.000 0.435 25 N N 0.321 119.127 118.700 0.178 0.000 2.142 25 N HA -0.231 4.511 4.740 0.003 0.000 0.186 25 N C 1.560 177.046 175.510 -0.041 0.000 1.023 25 N CA 1.454 54.521 53.050 0.029 0.000 0.852 25 N CB -0.030 38.514 38.487 0.094 0.000 0.998 25 N HN 0.169 nan 8.380 nan 0.000 0.424 26 D N -0.096 120.308 120.400 0.007 0.000 2.117 26 D HA -0.118 4.524 4.640 0.003 0.000 0.197 26 D C 1.779 178.078 176.300 -0.001 0.000 0.987 26 D CA 1.137 55.136 54.000 -0.002 0.000 0.829 26 D CB -0.088 40.717 40.800 0.008 0.000 0.961 26 D HN 0.398 nan 8.370 nan 0.000 0.460 27 Q N -0.414 119.409 119.800 0.039 0.000 2.124 27 Q HA -0.148 4.194 4.340 0.003 0.000 0.202 27 Q C 2.286 178.285 176.000 -0.001 0.000 0.977 27 Q CA 1.080 56.922 55.803 0.064 0.000 0.850 27 Q CB -0.055 28.802 28.738 0.197 0.000 0.901 27 Q HN 0.246 nan 8.270 nan 0.000 0.429 28 R N 1.169 121.640 120.500 -0.049 0.000 2.075 28 R HA -0.108 4.234 4.340 0.003 0.000 0.232 28 R C 1.740 177.950 176.300 -0.150 0.000 1.126 28 R CA 1.296 57.275 56.100 -0.202 0.000 0.963 28 R CB 0.113 30.094 30.300 -0.532 0.000 0.858 28 R HN 0.048 nan 8.270 nan 0.000 0.435 29 K N 0.165 120.496 120.400 -0.115 0.000 2.217 29 K HA -0.077 4.245 4.320 0.003 0.000 0.202 29 K C 1.778 178.343 176.600 -0.058 0.000 1.051 29 K CA 1.208 57.450 56.287 -0.076 0.000 0.952 29 K CB 0.141 32.609 32.500 -0.054 0.000 0.736 29 K HN 0.182 nan 8.250 nan 0.000 0.453 30 K N 0.431 120.801 120.400 -0.050 0.000 2.379 30 K HA -0.043 4.279 4.320 0.003 0.000 0.194 30 K C -0.241 176.332 176.600 -0.044 0.000 1.031 30 K CA 0.134 56.398 56.287 -0.038 0.000 1.037 30 K CB 0.327 32.813 32.500 -0.023 0.000 0.824 30 K HN -0.014 nan 8.250 nan 0.000 0.516 31 D N 1.165 121.528 120.400 -0.061 0.000 2.746 31 D HA -0.156 4.486 4.640 0.003 0.000 0.241 31 D C -1.514 174.755 176.300 -0.051 0.000 1.140 31 D CA 0.431 54.390 54.000 -0.069 0.000 0.707 31 D CB -0.981 39.781 40.800 -0.063 0.000 1.034 31 D HN -0.006 nan 8.370 nan 0.000 0.423 32 V N 2.065 121.954 119.914 -0.041 0.000 2.638 32 V HA 0.562 4.684 4.120 0.003 0.000 0.306 32 V C 1.105 177.198 176.094 -0.002 0.000 1.052 32 V CA -0.325 61.964 62.300 -0.017 0.000 0.885 32 V CB 1.660 33.482 31.823 -0.001 0.000 0.999 32 V HN 0.430 nan 8.190 nan 0.000 0.424 33 L N 4.357 125.582 121.223 0.004 0.000 4.429 33 L HA -0.214 4.128 4.340 0.003 0.000 0.422 33 L C 0.515 177.374 176.870 -0.018 0.000 1.149 33 L CA 0.474 55.337 54.840 0.038 0.000 0.972 33 L CB -2.165 39.958 42.059 0.107 0.000 2.059 33 L HN 0.680 nan 8.230 nan 0.000 0.870 34 C N 0.375 119.585 119.300 -0.151 0.000 2.345 34 C HA 0.462 4.924 4.460 0.003 0.000 0.369 34 C C 1.406 176.304 174.990 -0.153 0.000 1.273 34 C CA 0.649 59.463 59.018 -0.340 0.000 2.310 34 C CB 1.263 28.800 27.740 -0.339 0.000 2.219 34 C HN 0.682 nan 8.230 nan 0.000 0.587 35 D N -1.488 118.832 120.400 -0.135 0.000 2.480 35 D HA 0.291 4.933 4.640 0.003 0.000 0.276 35 D C -0.469 175.812 176.300 -0.032 0.000 1.294 35 D CA 0.020 53.991 54.000 -0.049 0.000 0.829 35 D CB 0.008 40.804 40.800 -0.006 0.000 1.242 35 D HN 0.316 nan 8.370 nan 0.000 0.513 36 V N -0.030 119.857 119.914 -0.045 0.000 2.971 36 V HA 0.671 4.792 4.120 0.003 0.000 0.309 36 V C -1.494 174.596 176.094 -0.006 0.000 1.130 36 V CA -0.194 62.097 62.300 -0.015 0.000 0.964 36 V CB 2.359 34.177 31.823 -0.009 0.000 1.029 36 V HN 0.178 nan 8.190 nan 0.000 0.427 37 T N 4.581 119.149 114.554 0.023 0.000 2.824 37 T HA 0.637 4.989 4.350 0.003 0.000 0.282 37 T C -0.891 173.859 174.700 0.083 0.000 0.993 37 T CA -0.341 61.788 62.100 0.047 0.000 0.967 37 T CB 1.553 70.439 68.868 0.031 0.000 0.960 37 T HN 0.545 nan 8.240 nan 0.000 0.441 38 V N 4.401 124.394 119.914 0.132 0.000 2.417 38 V HA 0.448 4.570 4.120 0.003 0.000 0.291 38 V C -0.240 175.933 176.094 0.132 0.000 1.024 38 V CA -0.839 61.541 62.300 0.134 0.000 0.861 38 V CB 1.643 33.542 31.823 0.127 0.000 0.985 38 V HN 0.729 nan 8.190 nan 0.000 0.436 39 L N 5.786 127.053 121.223 0.075 0.000 2.265 39 L HA 0.605 4.947 4.340 0.003 0.000 0.289 39 L C -0.998 175.878 176.870 0.010 0.000 1.033 39 L CA -0.406 54.472 54.840 0.063 0.000 0.814 39 L CB 1.672 43.757 42.059 0.043 0.000 1.203 39 L HN 0.431 nan 8.230 nan 0.000 0.423 40 V N 3.809 123.755 119.914 0.054 0.000 2.409 40 V HA 0.216 4.338 4.120 0.003 0.000 0.290 40 V C -0.042 176.086 176.094 0.057 0.000 1.017 40 V CA -0.687 61.606 62.300 -0.012 0.000 0.841 40 V CB 1.295 33.054 31.823 -0.108 0.000 1.003 40 V HN 0.847 nan 8.190 nan 0.000 0.426 41 E N 3.660 123.867 120.200 0.012 0.000 2.269 41 E HA -0.294 4.058 4.350 0.003 0.000 0.223 41 E C 1.337 177.950 176.600 0.022 0.000 1.244 41 E CA 0.632 57.041 56.400 0.015 0.000 0.713 41 E CB -1.181 28.532 29.700 0.022 0.000 1.178 41 E HN 1.497 nan 8.360 nan 0.000 0.370 42 G N 0.064 108.874 108.800 0.017 0.000 2.245 42 G HA2 -0.433 3.529 3.960 0.003 0.000 0.264 42 G HA3 -0.433 3.529 3.960 0.003 0.000 0.264 42 G C 0.205 175.104 174.900 -0.003 0.000 0.985 42 G CA 0.779 45.883 45.100 0.007 0.000 0.625 42 G HN 0.469 nan 8.290 nan 0.000 0.536 43 Q N 0.423 120.231 119.800 0.013 0.000 2.235 43 Q HA 0.633 4.975 4.340 0.003 0.000 0.250 43 Q C 0.221 176.179 176.000 -0.070 0.000 0.909 43 Q CA -0.778 54.990 55.803 -0.057 0.000 0.910 43 Q CB 0.560 29.260 28.738 -0.064 0.000 1.223 43 Q HN 0.477 nan 8.270 nan 0.000 0.432 44 R N 2.843 123.230 120.500 -0.188 0.000 2.346 44 R HA 0.396 4.738 4.340 0.003 0.000 0.311 44 R C -1.178 174.945 176.300 -0.296 0.000 0.983 44 R CA -0.336 55.692 56.100 -0.121 0.000 0.880 44 R CB 1.017 31.271 30.300 -0.077 0.000 1.100 44 R HN 0.460 nan 8.270 nan 0.000 0.453 45 F N 2.310 122.279 119.950 0.032 0.000 2.427 45 F HA 0.399 4.927 4.527 0.002 0.000 0.348 45 F C 0.606 176.425 175.800 0.030 0.000 1.125 45 F CA -0.914 57.131 58.000 0.074 0.000 0.989 45 F CB 1.149 40.288 39.000 0.232 0.000 1.165 45 F HN 0.120 nan 8.300 nan 0.000 0.442 46 R N 2.109 122.668 120.500 0.098 0.000 2.531 46 R HA 0.871 5.212 4.340 0.003 0.000 0.273 46 R C -0.214 176.076 176.300 -0.017 0.000 1.070 46 R CA -0.376 55.728 56.100 0.007 0.000 1.112 46 R CB 1.422 31.682 30.300 -0.066 0.000 1.049 46 R HN 0.832 nan 8.270 nan 0.000 0.508 47 A N 1.164 123.940 122.820 -0.073 0.000 2.506 47 A HA 0.495 4.816 4.320 0.003 0.000 0.305 47 A C -1.678 175.809 177.584 -0.162 0.000 1.166 47 A CA -0.763 51.247 52.037 -0.045 0.000 0.638 47 A CB 0.973 20.051 19.000 0.130 0.000 1.336 47 A HN 0.770 nan 8.150 nan 0.000 0.493 48 H N 0.898 120.064 119.070 0.160 0.000 2.551 48 H HA 0.459 5.018 4.556 0.004 0.000 0.321 48 H C 1.381 176.727 175.328 0.030 0.000 1.028 48 H CA -0.098 56.005 56.048 0.092 0.000 1.215 48 H CB 1.355 31.189 29.762 0.120 0.000 1.414 48 H HN 0.692 nan 8.280 nan 0.000 0.480 49 R N 1.493 122.044 120.500 0.085 0.000 2.159 49 R HA -0.176 4.166 4.340 0.003 0.000 0.237 49 R C 1.255 177.576 176.300 0.035 0.000 1.131 49 R CA 1.839 57.955 56.100 0.027 0.000 0.982 49 R CB -0.309 30.000 30.300 0.016 0.000 0.868 49 R HN 0.571 nan 8.270 nan 0.000 0.453 50 S N 1.161 116.901 115.700 0.066 0.000 2.356 50 S HA -0.106 4.366 4.470 0.003 0.000 0.223 50 S C 2.166 176.779 174.600 0.022 0.000 1.032 50 S CA 1.220 59.445 58.200 0.041 0.000 1.005 50 S CB -0.717 62.507 63.200 0.039 0.000 0.867 50 S HN 0.161 nan 8.310 nan 0.000 0.449 51 V N 2.568 122.485 119.914 0.005 0.000 2.295 51 V HA -0.122 4.000 4.120 0.003 0.000 0.246 51 V C 2.598 178.645 176.094 -0.078 0.000 1.049 51 V CA 1.799 64.040 62.300 -0.098 0.000 1.024 51 V CB -0.923 30.752 31.823 -0.246 0.000 0.648 51 V HN 0.463 nan 8.190 nan 0.000 0.447 52 L N 0.000 121.187 121.223 -0.061 0.000 2.083 52 L HA -0.162 4.180 4.340 0.003 0.000 0.209 52 L C 2.724 179.645 176.870 0.086 0.000 1.083 52 L CA 1.589 56.365 54.840 -0.106 0.000 0.752 52 L CB -0.859 40.935 42.059 -0.442 0.000 0.899 52 L HN 0.380 nan 8.230 nan 0.000 0.433 53 A N 0.097 122.979 122.820 0.103 0.000 1.930 53 A HA -0.114 4.208 4.320 0.003 0.000 0.217 53 A C 2.546 180.299 177.584 0.281 0.000 1.175 53 A CA 1.584 53.748 52.037 0.211 0.000 0.627 53 A CB -0.580 18.470 19.000 0.084 0.000 0.815 53 A HN 0.391 nan 8.150 nan 0.000 0.443 54 A N -1.157 121.769 122.820 0.177 0.000 1.933 54 A HA -0.153 4.169 4.320 0.003 0.000 0.218 54 A C 2.147 179.858 177.584 0.212 0.000 1.175 54 A CA 1.731 53.873 52.037 0.176 0.000 0.628 54 A CB -1.031 18.015 19.000 0.077 0.000 0.814 54 A HN 0.611 nan 8.150 nan 0.000 0.444 55 C N -0.820 118.547 119.300 0.112 0.000 2.563 55 C HA 0.392 4.854 4.460 0.003 0.000 0.268 55 C C 1.312 176.173 174.990 -0.215 0.000 1.365 55 C CA 0.477 59.520 59.018 0.042 0.000 1.754 55 C CB -1.052 26.699 27.740 0.019 0.000 1.932 55 C HN 0.526 nan 8.230 nan 0.000 0.536 56 S N -0.546 115.112 115.700 -0.070 0.000 2.619 56 S HA 0.326 4.798 4.470 0.003 0.000 0.280 56 S C 0.461 175.110 174.600 0.083 0.000 1.150 56 S CA -0.313 57.837 58.200 -0.083 0.000 0.978 56 S CB 1.560 64.935 63.200 0.291 0.000 1.041 56 S HN 0.184 nan 8.310 nan 0.000 0.485 57 S N 3.143 118.859 115.700 0.027 0.000 2.383 57 S HA -0.062 4.410 4.470 0.003 0.000 0.227 57 S C 1.288 175.976 174.600 0.146 0.000 1.026 57 S CA 1.381 59.672 58.200 0.153 0.000 0.981 57 S CB -0.666 62.620 63.200 0.143 0.000 0.818 57 S HN 0.820 nan 8.310 nan 0.000 0.472 58 Y N 1.156 121.427 120.300 -0.049 0.000 2.145 58 Y HA -0.165 4.386 4.550 0.002 0.000 0.286 58 Y C 1.818 177.686 175.900 -0.053 0.000 1.145 58 Y CA 1.515 59.531 58.100 -0.140 0.000 1.148 58 Y CB -0.402 37.862 38.460 -0.327 0.000 0.981 58 Y HN 0.225 nan 8.280 nan 0.000 0.507 59 F N -1.105 119.031 119.950 0.310 0.000 2.186 59 F HA -0.198 4.329 4.527 0.001 0.000 0.299 59 F C 2.545 178.410 175.800 0.109 0.000 1.090 59 F CA 1.505 59.639 58.000 0.223 0.000 1.307 59 F CB -0.525 38.606 39.000 0.218 0.000 1.019 59 F HN 0.194 nan 8.300 nan 0.000 0.489 60 H N 0.091 119.300 119.070 0.232 0.000 2.319 60 H HA -0.206 4.352 4.556 0.004 0.000 0.299 60 H C 2.380 177.742 175.328 0.057 0.000 1.092 60 H CA 2.194 58.321 56.048 0.131 0.000 1.302 60 H CB -0.119 29.714 29.762 0.117 0.000 1.373 60 H HN 0.184 nan 8.280 nan 0.000 0.497 61 S N -0.594 115.198 115.700 0.154 0.000 2.428 61 S HA -0.070 4.402 4.470 0.003 0.000 0.230 61 S C 2.093 176.658 174.600 -0.057 0.000 1.014 61 S CA 0.803 59.024 58.200 0.035 0.000 0.957 61 S CB 0.030 63.208 63.200 -0.037 0.000 0.784 61 S HN 0.277 nan 8.310 nan 0.000 0.499 62 R N 0.525 120.978 120.500 -0.077 0.000 2.240 62 R HA 0.445 4.787 4.340 0.003 0.000 0.203 62 R C 1.725 178.035 176.300 0.017 0.000 1.011 62 R CA 0.759 56.828 56.100 -0.051 0.000 1.007 62 R CB -0.377 29.909 30.300 -0.023 0.000 0.911 62 R HN 0.538 nan 8.270 nan 0.000 0.468 63 I N -1.648 118.930 120.570 0.014 0.000 2.899 63 I HA -0.082 4.090 4.170 0.003 0.000 0.257 63 I C 1.654 177.733 176.117 -0.064 0.000 1.115 63 I CA 0.170 61.468 61.300 -0.004 0.000 1.451 63 I CB -0.147 37.863 38.000 0.017 0.000 1.251 63 I HN -0.177 nan 8.210 nan 0.000 0.456 64 V N 1.585 121.406 119.914 -0.155 0.000 2.230 64 V HA -0.376 3.746 4.120 0.003 0.000 0.256 64 V C 2.235 178.288 176.094 -0.068 0.000 1.064 64 V CA 2.566 64.771 62.300 -0.159 0.000 1.050 64 V CB -1.446 30.240 31.823 -0.228 0.000 0.666 64 V HN 0.639 nan 8.190 nan 0.000 0.457 65 G N -0.173 108.601 108.800 -0.043 0.000 2.956 65 G HA2 -0.005 3.957 3.960 0.003 0.000 0.207 65 G HA3 -0.005 3.957 3.960 0.003 0.000 0.207 65 G C 0.568 175.460 174.900 -0.013 0.000 1.162 65 G CA -0.167 44.920 45.100 -0.021 0.000 0.796 65 G HN 0.470 nan 8.290 nan 0.000 0.527 66 Q N 0.219 120.011 119.800 -0.014 0.000 2.392 66 Q HA 0.182 4.524 4.340 0.003 0.000 0.262 66 Q C 1.312 177.311 176.000 -0.001 0.000 1.003 66 Q CA 0.670 56.471 55.803 -0.003 0.000 0.888 66 Q CB 1.187 29.927 28.738 0.004 0.000 1.260 66 Q HN 0.334 nan 8.270 nan 0.000 0.435 67 T N -3.490 111.066 114.554 0.003 0.000 2.985 67 T HA 0.090 4.442 4.350 0.003 0.000 0.254 67 T C 0.156 174.859 174.700 0.006 0.000 1.021 67 T CA -0.384 61.718 62.100 0.004 0.000 0.957 67 T CB 0.377 69.247 68.868 0.003 0.000 1.047 67 T HN 0.258 nan 8.240 nan 0.000 0.511 68 D N 2.274 122.679 120.400 0.007 0.000 2.434 68 D HA 0.369 5.011 4.640 0.003 0.000 0.252 68 D C 1.371 177.676 176.300 0.008 0.000 1.185 68 D CA 0.197 54.202 54.000 0.008 0.000 0.886 68 D CB 1.517 42.323 40.800 0.011 0.000 1.148 68 D HN 0.336 nan 8.370 nan 0.000 0.483 69 A N 4.056 126.880 122.820 0.006 0.000 1.933 69 A HA -0.158 4.164 4.320 0.003 0.000 0.218 69 A C 1.166 178.752 177.584 0.004 0.000 1.175 69 A CA 1.190 53.230 52.037 0.006 0.000 0.628 69 A CB 0.127 19.130 19.000 0.005 0.000 0.814 69 A HN 0.390 nan 8.150 nan 0.000 0.444 70 E N 0.167 120.369 120.200 0.004 0.000 2.597 70 E HA 0.279 4.631 4.350 0.003 0.000 0.235 70 E C -1.058 175.547 176.600 0.009 0.000 1.155 70 E CA -0.495 55.907 56.400 0.003 0.000 1.199 70 E CB 0.333 30.034 29.700 0.001 0.000 1.409 70 E HN 0.369 nan 8.360 nan 0.000 0.453 71 L N 1.263 122.493 121.223 0.012 0.000 2.416 71 L HA 0.195 4.537 4.340 0.003 0.000 0.272 71 L C -0.194 176.694 176.870 0.030 0.000 1.161 71 L CA 0.656 55.508 54.840 0.021 0.000 0.845 71 L CB 0.987 43.060 42.059 0.023 0.000 1.119 71 L HN -0.011 nan 8.230 nan 0.000 0.464 72 T N 4.635 119.214 114.554 0.040 0.000 2.841 72 T HA 0.554 4.906 4.350 0.003 0.000 0.285 72 T C -0.963 173.783 174.700 0.077 0.000 0.991 72 T CA -0.383 61.748 62.100 0.052 0.000 0.966 72 T CB 1.373 70.265 68.868 0.040 0.000 0.962 72 T HN 0.348 nan 8.240 nan 0.000 0.438 73 V N 3.962 123.944 119.914 0.113 0.000 2.409 73 V HA 0.430 4.552 4.120 0.003 0.000 0.291 73 V C 0.252 176.436 176.094 0.150 0.000 1.020 73 V CA -0.700 61.698 62.300 0.164 0.000 0.848 73 V CB 1.737 33.729 31.823 0.282 0.000 0.990 73 V HN 0.945 nan 8.190 nan 0.000 0.430 74 T N 6.898 121.524 114.554 0.120 0.000 2.744 74 T HA 0.567 4.919 4.350 0.003 0.000 0.291 74 T C -0.145 174.612 174.700 0.095 0.000 0.957 74 T CA -0.234 61.916 62.100 0.083 0.000 1.002 74 T CB 0.567 69.472 68.868 0.062 0.000 0.919 74 T HN 0.335 nan 8.240 nan 0.000 0.468 75 L N 6.235 127.476 121.223 0.031 0.000 2.312 75 L HA 0.429 4.771 4.340 0.003 0.000 0.281 75 L C -1.487 175.371 176.870 -0.021 0.000 1.070 75 L CA -2.141 52.698 54.840 -0.003 0.000 0.805 75 L CB 0.803 42.770 42.059 -0.153 0.000 1.174 75 L HN 0.396 nan 8.230 nan 0.000 0.434 76 P HA -0.025 nan 4.420 nan 0.000 0.272 76 P C 0.335 177.561 177.300 -0.124 0.000 1.254 76 P CA -0.294 62.794 63.100 -0.020 0.000 0.795 76 P CB 0.879 32.613 31.700 0.056 0.000 1.022 77 E N -0.020 120.118 120.200 -0.105 0.000 2.219 77 E HA -0.243 4.108 4.350 0.003 0.000 0.198 77 E C 1.455 177.930 176.600 -0.208 0.000 0.998 77 E CA 1.276 57.602 56.400 -0.123 0.000 0.818 77 E CB -0.034 29.618 29.700 -0.080 0.000 0.741 77 E HN 0.415 nan 8.360 nan 0.000 0.477 78 E N -0.361 119.635 120.200 -0.340 0.000 2.219 78 E HA -0.124 4.228 4.350 0.003 0.000 0.198 78 E C 0.109 176.413 176.600 -0.493 0.000 0.998 78 E CA 0.642 56.733 56.400 -0.515 0.000 0.818 78 E CB 0.152 29.236 29.700 -1.027 0.000 0.741 78 E HN 0.013 nan 8.360 nan 0.000 0.477 79 V N 1.484 121.133 119.914 -0.441 0.000 2.407 79 V HA 0.272 4.394 4.120 0.003 0.000 0.278 79 V C 0.241 176.244 176.094 -0.152 0.000 1.037 79 V CA -0.332 61.801 62.300 -0.278 0.000 0.900 79 V CB 1.244 32.904 31.823 -0.272 0.000 0.983 79 V HN 0.180 nan 8.190 nan 0.000 0.459 80 T N 1.157 115.665 114.554 -0.075 0.000 2.908 80 T HA 0.473 4.825 4.350 0.003 0.000 0.290 80 T C 0.892 175.625 174.700 0.053 0.000 1.034 80 T CA -0.596 61.492 62.100 -0.020 0.000 1.010 80 T CB 1.793 70.648 68.868 -0.021 0.000 1.068 80 T HN 0.083 nan 8.240 nan 0.000 0.481 81 V N 1.861 121.832 119.914 0.096 0.000 2.380 81 V HA -0.162 3.959 4.120 0.003 0.000 0.251 81 V C 2.832 179.024 176.094 0.164 0.000 1.063 81 V CA 2.235 64.656 62.300 0.203 0.000 1.055 81 V CB -0.742 31.212 31.823 0.219 0.000 0.657 81 V HN 1.017 nan 8.190 nan 0.000 0.455 82 K N -0.225 120.229 120.400 0.090 0.000 2.097 82 K HA -0.125 4.197 4.320 0.003 0.000 0.205 82 K C 2.093 178.718 176.600 0.043 0.000 1.050 82 K CA 1.552 57.873 56.287 0.056 0.000 0.938 82 K CB -0.375 32.137 32.500 0.020 0.000 0.718 82 K HN 0.525 nan 8.250 nan 0.000 0.442 83 G N 0.283 109.109 108.800 0.044 0.000 2.395 83 G HA2 -0.218 3.744 3.960 0.003 0.000 0.214 83 G HA3 -0.218 3.744 3.960 0.003 0.000 0.214 83 G C 1.304 176.236 174.900 0.053 0.000 1.177 83 G CA 0.151 45.271 45.100 0.034 0.000 0.794 83 G HN 0.315 nan 8.290 nan 0.000 0.532 84 F N 1.841 121.737 119.950 -0.089 0.000 2.134 84 F HA -0.043 4.487 4.527 0.005 0.000 0.299 84 F C 2.567 178.257 175.800 -0.183 0.000 1.097 84 F CA 1.865 59.771 58.000 -0.156 0.000 1.264 84 F CB -0.148 38.682 39.000 -0.283 0.000 1.001 84 F HN 0.277 nan 8.300 nan 0.000 0.479 85 E N 1.275 121.453 120.200 -0.036 0.000 2.055 85 E HA -0.244 4.107 4.350 0.003 0.000 0.209 85 E C -0.606 175.955 176.600 -0.065 0.000 1.036 85 E CA 2.578 58.977 56.400 -0.001 0.000 0.849 85 E CB -1.646 28.165 29.700 0.186 0.000 0.767 85 E HN 0.281 nan 8.360 nan 0.000 0.461 86 P HA -0.127 nan 4.420 nan 0.000 0.223 86 P C 1.766 179.059 177.300 -0.012 0.000 1.151 86 P CA 1.010 64.107 63.100 -0.005 0.000 0.787 86 P CB -0.025 31.674 31.700 -0.000 0.000 0.788 87 L N -0.504 120.650 121.223 -0.115 0.000 2.044 87 L HA -0.021 4.321 4.340 0.003 0.000 0.205 87 L C 2.570 179.353 176.870 -0.146 0.000 1.075 87 L CA 1.112 55.885 54.840 -0.113 0.000 0.747 87 L CB -0.545 41.394 42.059 -0.199 0.000 0.903 87 L HN -0.194 nan 8.230 nan 0.000 0.435 88 I N -0.830 119.473 120.570 -0.444 0.000 2.546 88 I HA -0.292 3.880 4.170 0.003 0.000 0.255 88 I C 2.396 178.525 176.117 0.020 0.000 1.163 88 I CA 1.119 62.247 61.300 -0.287 0.000 1.457 88 I CB 0.057 37.777 38.000 -0.467 0.000 1.092 88 I HN 0.465 nan 8.210 nan 0.000 0.434 89 Q N -0.044 119.761 119.800 0.009 0.000 2.167 89 Q HA -0.254 4.088 4.340 0.003 0.000 0.202 89 Q C 2.075 178.138 176.000 0.104 0.000 0.970 89 Q CA 1.875 57.727 55.803 0.081 0.000 0.855 89 Q CB -0.171 28.608 28.738 0.067 0.000 0.911 89 Q HN 0.623 nan 8.270 nan 0.000 0.438 90 F N 0.452 120.405 119.950 0.006 0.000 2.084 90 F HA -0.089 4.439 4.527 0.003 0.000 0.296 90 F C 1.978 177.787 175.800 0.014 0.000 1.111 90 F CA 1.417 59.425 58.000 0.014 0.000 1.224 90 F CB -0.730 38.272 39.000 0.004 0.000 0.991 90 F HN 0.058 nan 8.300 nan 0.000 0.471 91 A N -0.565 122.096 122.820 -0.265 0.000 1.958 91 A HA -0.283 4.039 4.320 0.003 0.000 0.221 91 A C 1.893 179.211 177.584 -0.444 0.000 1.178 91 A CA 2.098 53.903 52.037 -0.387 0.000 0.642 91 A CB -1.650 17.261 19.000 -0.149 0.000 0.816 91 A HN 0.630 nan 8.150 nan 0.000 0.453 92 Y N -0.565 119.609 120.300 -0.210 0.000 2.457 92 Y HA 0.091 4.642 4.550 0.002 0.000 0.263 92 Y C 2.217 178.029 175.900 -0.147 0.000 1.164 92 Y CA 1.119 59.133 58.100 -0.143 0.000 1.274 92 Y CB 0.507 38.932 38.460 -0.059 0.000 1.097 92 Y HN 0.504 nan 8.280 nan 0.000 0.523 93 T N -6.098 108.403 114.554 -0.088 0.000 3.046 93 T HA 0.521 4.873 4.350 0.003 0.000 0.270 93 T C 1.373 175.996 174.700 -0.129 0.000 0.920 93 T CA 0.369 62.430 62.100 -0.064 0.000 0.874 93 T CB 0.258 69.131 68.868 0.008 0.000 1.214 93 T HN 0.130 nan 8.240 nan 0.000 0.536 94 A N 1.063 123.675 122.820 -0.347 0.000 3.601 94 A HA -0.167 4.154 4.320 0.003 0.000 0.266 94 A C 0.231 177.896 177.584 0.134 0.000 1.077 94 A CA 1.396 53.248 52.037 -0.309 0.000 1.228 94 A CB -2.349 16.584 19.000 -0.111 0.000 1.099 94 A HN 0.663 nan 8.150 nan 0.000 0.916 95 K N -0.431 120.081 120.400 0.186 0.000 2.307 95 K HA 0.670 4.991 4.320 0.003 0.000 0.263 95 K C -0.840 175.972 176.600 0.353 0.000 0.973 95 K CA -0.674 55.778 56.287 0.275 0.000 0.846 95 K CB 1.988 34.569 32.500 0.135 0.000 1.100 95 K HN 0.425 nan 8.250 nan 0.000 0.438 96 L N 4.967 126.376 121.223 0.310 0.000 2.294 96 L HA 0.417 4.758 4.340 0.003 0.000 0.283 96 L C -1.099 175.805 176.870 0.057 0.000 1.015 96 L CA -0.611 54.328 54.840 0.166 0.000 0.831 96 L CB 0.679 42.736 42.059 -0.004 0.000 1.217 96 L HN 0.529 nan 8.230 nan 0.000 0.420 97 I N 6.151 126.732 120.570 0.020 0.000 2.437 97 I HA 0.489 4.661 4.170 0.003 0.000 0.298 97 I C -0.218 175.837 176.117 -0.104 0.000 0.984 97 I CA -0.496 60.775 61.300 -0.048 0.000 1.214 97 I CB 1.470 39.457 38.000 -0.022 0.000 1.365 97 I HN 0.594 nan 8.210 nan 0.000 0.469 98 L N 4.452 125.565 121.223 -0.184 0.000 2.518 98 L HA 0.554 4.896 4.340 0.003 0.000 0.257 98 L C -0.276 176.469 176.870 -0.208 0.000 0.980 98 L CA -0.377 54.337 54.840 -0.209 0.000 0.837 98 L CB 2.343 44.225 42.059 -0.295 0.000 1.410 98 L HN 0.769 nan 8.230 nan 0.000 0.410 99 S N -0.441 115.111 115.700 -0.247 0.000 2.776 99 S HA 0.393 4.865 4.470 0.003 0.000 0.292 99 S C 0.423 174.579 174.600 -0.740 0.000 1.187 99 S CA -0.730 57.260 58.200 -0.351 0.000 0.834 99 S CB 1.996 65.062 63.200 -0.222 0.000 1.199 99 S HN 0.681 nan 8.310 nan 0.000 0.514 100 K N 0.314 120.049 120.400 -1.109 0.000 2.059 100 K HA -0.196 4.126 4.320 0.003 0.000 0.212 100 K C 0.826 177.098 176.600 -0.546 0.000 1.050 100 K CA 2.325 57.879 56.287 -1.222 0.000 0.927 100 K CB -0.585 31.505 32.500 -0.684 0.000 0.714 100 K HN 0.635 nan 8.250 nan 0.000 0.447 101 D N 0.015 120.214 120.400 -0.336 0.000 2.347 101 D HA -0.087 4.555 4.640 0.003 0.000 0.215 101 D C 0.916 177.127 176.300 -0.148 0.000 0.976 101 D CA 0.951 54.836 54.000 -0.191 0.000 0.884 101 D CB 0.021 40.743 40.800 -0.130 0.000 0.915 101 D HN 0.524 nan 8.370 nan 0.000 0.526 102 N N -1.246 117.352 118.700 -0.169 0.000 2.168 102 N HA -0.048 4.694 4.740 0.003 0.000 0.216 102 N C 1.452 176.909 175.510 -0.089 0.000 1.259 102 N CA -0.010 52.977 53.050 -0.104 0.000 0.902 102 N CB -0.180 38.259 38.487 -0.079 0.000 1.079 102 N HN -0.136 nan 8.380 nan 0.000 0.507 103 V N 1.354 121.192 119.914 -0.127 0.000 2.278 103 V HA -0.295 3.827 4.120 0.003 0.000 0.251 103 V C 1.716 177.816 176.094 0.011 0.000 1.062 103 V CA 2.358 64.630 62.300 -0.047 0.000 1.038 103 V CB -0.516 31.304 31.823 -0.004 0.000 0.646 103 V HN 0.338 nan 8.190 nan 0.000 0.447 104 D N -0.477 119.921 120.400 -0.002 0.000 2.117 104 D HA -0.142 4.499 4.640 0.003 0.000 0.198 104 D C 2.241 178.546 176.300 0.009 0.000 0.982 104 D CA 1.421 55.432 54.000 0.018 0.000 0.828 104 D CB -0.043 40.763 40.800 0.010 0.000 0.967 104 D HN 0.599 nan 8.370 nan 0.000 0.464 105 E N 0.364 120.558 120.200 -0.010 0.000 2.072 105 E HA -0.080 4.272 4.350 0.003 0.000 0.190 105 E C 2.382 178.982 176.600 -0.000 0.000 0.982 105 E CA 0.324 56.716 56.400 -0.013 0.000 0.803 105 E CB 0.186 29.874 29.700 -0.020 0.000 0.755 105 E HN 0.015 nan 8.360 nan 0.000 0.453 106 V N 0.858 120.772 119.914 0.000 0.000 2.332 106 V HA -0.306 3.816 4.120 0.003 0.000 0.248 106 V C 2.255 178.365 176.094 0.026 0.000 1.055 106 V CA 1.501 63.805 62.300 0.007 0.000 1.038 106 V CB -0.373 31.447 31.823 -0.006 0.000 0.651 106 V HN 0.468 nan 8.190 nan 0.000 0.450 107 c N -0.626 118.001 118.600 0.044 0.000 2.481 107 c HA 0.016 4.588 4.570 0.003 0.000 0.275 107 c C 2.773 176.900 174.090 0.063 0.000 1.419 107 c CA 0.196 56.565 56.329 0.066 0.000 1.773 107 c CB -1.189 41.382 42.510 0.102 0.000 1.862 107 c HN 0.492 nan 8.230 nan 0.000 0.530 108 R N -0.284 120.243 120.500 0.045 0.000 2.090 108 R HA -0.093 4.249 4.340 0.003 0.000 0.228 108 R C 2.060 178.399 176.300 0.065 0.000 1.110 108 R CA 1.559 57.686 56.100 0.045 0.000 0.973 108 R CB -0.480 29.821 30.300 0.003 0.000 0.869 108 R HN 0.516 nan 8.270 nan 0.000 0.440 109 C N 0.089 119.414 119.300 0.043 0.000 2.446 109 C HA -0.028 4.434 4.460 0.003 0.000 0.277 109 C C 2.691 177.738 174.990 0.096 0.000 1.275 109 C CA 0.218 59.278 59.018 0.071 0.000 1.727 109 C CB -0.640 27.140 27.740 0.067 0.000 2.010 109 C HN 0.254 nan 8.230 nan 0.000 0.486 110 V N 1.305 121.256 119.914 0.063 0.000 2.324 110 V HA -0.252 3.870 4.120 0.003 0.000 0.250 110 V C 2.559 178.687 176.094 0.057 0.000 1.060 110 V CA 2.558 64.885 62.300 0.045 0.000 1.042 110 V CB -0.693 31.145 31.823 0.024 0.000 0.650 110 V HN 0.591 nan 8.190 nan 0.000 0.450 111 E N 0.008 120.256 120.200 0.081 0.000 2.028 111 E HA -0.222 4.130 4.350 0.003 0.000 0.190 111 E C 1.963 178.617 176.600 0.090 0.000 0.984 111 E CA 1.523 57.973 56.400 0.082 0.000 0.800 111 E CB -0.511 29.247 29.700 0.096 0.000 0.758 111 E HN 0.474 nan 8.360 nan 0.000 0.448 112 F N 0.571 120.495 119.950 -0.043 0.000 2.161 112 F HA -0.082 4.446 4.527 0.002 0.000 0.300 112 F C 1.606 177.320 175.800 -0.144 0.000 1.089 112 F CA 1.523 59.471 58.000 -0.085 0.000 1.282 112 F CB 0.099 39.021 39.000 -0.130 0.000 1.010 112 F HN 0.072 nan 8.300 nan 0.000 0.485 113 L N -1.185 120.004 121.223 -0.056 0.000 2.585 113 L HA 0.182 4.524 4.340 0.003 0.000 0.226 113 L C 0.652 177.489 176.870 -0.056 0.000 1.113 113 L CA 0.313 55.045 54.840 -0.180 0.000 0.876 113 L CB -0.482 41.471 42.059 -0.176 0.000 1.072 113 L HN -0.100 nan 8.230 nan 0.000 0.468 114 S N 0.396 116.082 115.700 -0.022 0.000 3.766 114 S HA -0.105 4.367 4.470 0.003 0.000 0.416 114 S C 0.146 174.701 174.600 -0.076 0.000 0.902 114 S CA -0.094 58.105 58.200 -0.002 0.000 1.283 114 S CB -1.455 61.762 63.200 0.028 0.000 0.891 114 S HN 0.141 nan 8.310 nan 0.000 0.556 115 V N 3.553 123.447 119.914 -0.033 0.000 2.223 115 V HA 0.111 4.233 4.120 0.003 0.000 0.249 115 V C 1.613 177.728 176.094 0.036 0.000 1.233 115 V CA -0.095 62.179 62.300 -0.044 0.000 1.131 115 V CB -0.881 30.974 31.823 0.054 0.000 1.298 115 V HN 0.797 nan 8.190 nan 0.000 0.498 116 H N 2.427 121.558 119.070 0.102 0.000 1.513 116 H HA -0.362 4.196 4.556 0.003 0.000 0.099 116 H C 1.476 176.850 175.328 0.077 0.000 1.090 116 H CA 2.393 58.489 56.048 0.080 0.000 1.885 116 H CB -0.259 29.553 29.762 0.084 0.000 2.244 116 H HN 0.639 nan 8.280 nan 0.000 0.960 117 N N 1.057 119.931 118.700 0.291 0.000 2.734 117 N HA -0.083 4.659 4.740 0.003 0.000 0.201 117 N C 0.120 175.665 175.510 0.058 0.000 1.458 117 N CA -0.059 53.119 53.050 0.214 0.000 0.931 117 N CB 0.251 38.947 38.487 0.348 0.000 1.119 117 N HN 0.326 nan 8.380 nan 0.000 0.454 118 I N -1.190 119.363 120.570 -0.029 0.000 4.779 118 I HA 0.038 4.210 4.170 0.003 0.000 0.339 118 I C 1.492 177.565 176.117 -0.074 0.000 1.293 118 I CA 0.262 61.457 61.300 -0.174 0.000 1.324 118 I CB -0.055 37.727 38.000 -0.364 0.000 1.424 118 I HN -0.066 nan 8.210 nan 0.000 0.489 119 E N 2.042 122.235 120.200 -0.011 0.000 2.048 119 E HA -0.270 4.082 4.350 0.003 0.000 0.202 119 E C 1.791 178.400 176.600 0.014 0.000 1.021 119 E CA 2.549 58.956 56.400 0.011 0.000 0.825 119 E CB 0.091 29.800 29.700 0.015 0.000 0.756 119 E HN 0.484 nan 8.360 nan 0.000 0.454 120 E N 0.173 120.367 120.200 -0.010 0.000 2.033 120 E HA -0.208 4.144 4.350 0.003 0.000 0.199 120 E C 2.146 178.726 176.600 -0.034 0.000 1.011 120 E CA 1.625 58.026 56.400 0.002 0.000 0.815 120 E CB -0.945 28.740 29.700 -0.024 0.000 0.755 120 E HN 0.021 nan 8.360 nan 0.000 0.451 121 S N 0.136 115.745 115.700 -0.153 0.000 2.381 121 S HA -0.279 4.193 4.470 0.003 0.000 0.230 121 S C 2.111 176.419 174.600 -0.488 0.000 1.052 121 S CA 1.442 59.389 58.200 -0.422 0.000 1.068 121 S CB -0.842 62.181 63.200 -0.294 0.000 0.918 121 S HN 0.440 nan 8.310 nan 0.000 0.448 122 c N 0.430 118.974 118.600 -0.093 0.000 2.425 122 c HA -0.047 4.525 4.570 0.003 0.000 0.277 122 c C 2.272 176.412 174.090 0.084 0.000 1.280 122 c CA 0.500 56.884 56.329 0.091 0.000 1.744 122 c CB -1.519 41.062 42.510 0.118 0.000 1.989 122 c HN 0.673 nan 8.230 nan 0.000 0.491 123 F N 1.697 121.607 119.950 -0.066 0.000 2.126 123 F HA -0.193 4.336 4.527 0.003 0.000 0.299 123 F C 2.487 178.255 175.800 -0.052 0.000 1.096 123 F CA 1.770 59.744 58.000 -0.043 0.000 1.255 123 F CB -0.483 38.483 39.000 -0.056 0.000 0.997 123 F HN 0.273 nan 8.300 nan 0.000 0.479 124 Q N -0.240 119.448 119.800 -0.187 0.000 2.016 124 Q HA -0.160 4.182 4.340 0.003 0.000 0.200 124 Q C 2.269 178.245 176.000 -0.040 0.000 0.978 124 Q CA 1.603 57.264 55.803 -0.236 0.000 0.833 124 Q CB -1.100 27.488 28.738 -0.250 0.000 0.895 124 Q HN 0.431 nan 8.270 nan 0.000 0.427 125 F N 1.009 121.022 119.950 0.106 0.000 2.269 125 F HA -0.095 4.434 4.527 0.003 0.000 0.301 125 F C 2.175 178.090 175.800 0.190 0.000 1.082 125 F CA 0.521 58.635 58.000 0.191 0.000 1.360 125 F CB -0.745 38.331 39.000 0.127 0.000 1.041 125 F HN -0.001 nan 8.300 nan 0.000 0.512 126 L N -0.319 121.026 121.223 0.202 0.000 2.610 126 L HA -0.082 4.260 4.340 0.003 0.000 0.232 126 L C 1.892 178.735 176.870 -0.045 0.000 1.149 126 L CA 0.657 55.554 54.840 0.095 0.000 0.872 126 L CB -0.464 41.614 42.059 0.032 0.000 0.992 126 L HN 0.088 nan 8.230 nan 0.000 0.447 127 K N -0.368 119.936 120.400 -0.161 0.000 2.459 127 K HA 0.066 4.388 4.320 0.003 0.000 0.193 127 K C -0.025 176.286 176.600 -0.482 0.000 1.030 127 K CA 0.367 56.413 56.287 -0.401 0.000 1.026 127 K CB 0.239 32.375 32.500 -0.608 0.000 0.809 127 K HN 0.063 nan 8.250 nan 0.000 0.504 128 F N 0.634 120.540 119.950 -0.074 0.000 2.497 128 F HA 0.358 4.887 4.527 0.003 0.000 0.331 128 F C 0.525 176.274 175.800 -0.085 0.000 1.060 128 F CA -0.947 56.979 58.000 -0.124 0.000 0.989 128 F CB 1.010 39.867 39.000 -0.239 0.000 1.245 128 F HN -0.441 nan 8.300 nan 0.000 0.486 129 K N 1.604 122.053 120.400 0.082 0.000 2.378 129 K HA 0.384 4.706 4.320 0.003 0.000 0.252 129 K C -1.509 175.094 176.600 0.006 0.000 0.931 129 K CA -0.630 55.718 56.287 0.103 0.000 0.794 129 K CB 1.554 34.095 32.500 0.068 0.000 1.181 129 K HN 0.441 nan 8.250 nan 0.000 0.425 130 F N 4.217 124.201 119.950 0.057 0.000 2.377 130 F HA 0.139 4.668 4.527 0.003 0.000 0.360 130 F C 1.322 177.135 175.800 0.022 0.000 1.147 130 F CA -0.296 57.721 58.000 0.028 0.000 1.170 130 F CB 0.549 39.551 39.000 0.003 0.000 1.339 130 F HN 0.355 nan 8.300 nan 0.000 0.552 131 L N 0.961 122.243 121.223 0.099 0.000 2.806 131 L HA 0.341 4.683 4.340 0.003 0.000 0.242 131 L C -0.356 176.543 176.870 0.048 0.000 1.068 131 L CA 0.649 55.532 54.840 0.071 0.000 0.923 131 L CB 0.348 42.434 42.059 0.046 0.000 1.364 131 L HN 0.452 nan 8.230 nan 0.000 0.511 132 D N 0.819 121.236 120.400 0.029 0.000 4.013 132 D HA -0.139 4.502 4.640 0.003 0.000 0.225 132 D C -0.516 175.790 176.300 0.010 0.000 1.196 132 D CA 0.625 54.636 54.000 0.017 0.000 0.889 132 D CB -0.357 40.459 40.800 0.027 0.000 0.572 132 D HN 0.198 nan 8.370 nan 0.000 0.258 133 S N 2.447 118.148 115.700 0.001 0.000 2.946 133 S HA 0.135 4.607 4.470 0.003 0.000 0.349 133 S C 0.677 175.280 174.600 0.004 0.000 1.189 133 S CA 0.504 58.706 58.200 0.002 0.000 1.285 133 S CB 0.247 63.447 63.200 -0.001 0.000 1.010 133 S HN 0.360 nan 8.310 nan 0.000 0.538 134 T N 2.289 116.847 114.554 0.005 0.000 3.583 134 T HA 0.206 4.558 4.350 0.003 0.000 0.266 134 T C 0.619 175.322 174.700 0.005 0.000 1.296 134 T CA -0.626 61.477 62.100 0.005 0.000 1.668 134 T CB 0.191 69.063 68.868 0.007 0.000 0.832 134 T HN 0.709 nan 8.240 nan 0.000 0.649 135 S N 0.000 115.702 115.700 0.003 0.000 2.498 135 S HA 0.000 4.472 4.470 0.003 0.000 0.327 135 S CA 0.000 58.202 58.200 0.003 0.000 1.107 135 S CB 0.000 63.201 63.200 0.002 0.000 0.593 135 S HN 0.000 nan 8.310 nan 0.000 0.517